ChemSpider 2D Image | DROMOSTANOLONE TETRAHYDROPYRANYL ETHER | C25H40O3

DROMOSTANOLONE TETRAHYDROPYRANYL ETHER

  • Molecular FormulaC25H40O3
  • Average mass388.583 Da
  • Monoisotopic mass388.297760 Da
  • ChemSpider ID224218

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2α,5α,17β)-2-Methyl-17-(tetrahydro-2H-pyran-2-yloxy)androstan-3-on [German] [ACD/IUPAC Name]
(2α,5α,17β)-2-Methyl-17-(tetrahydro-2H-pyran-2-yloxy)androstan-3-one [ACD/IUPAC Name]
(2α,5α,17β)-2-Méthyl-17-(tétrahydro-2H-pyran-2-yloxy)androstan-3-one [French] [ACD/IUPAC Name]
2α-Methyl-17β-[(tetrahydro-2H-pyran-2-yl)oxy]-5α-androstan-3-one
983-56-2 [RN]
Androstan-3-one, 2-methyl-17-[(tetrahydro-2H-pyran-2-yl)oxy]-, (2α,5α,17β)- [ACD/Index Name]
DROMOSTANOLONE TETRAHYDROPYRANYL ETHER
2-A-METHYLDIHYDROTESTOSTERONE PYRAN-2-YL ETHER
2-α-Methyldihydrotestosterone pyran-2-yl ether
5α-Androstan-3-one, 2α-methyl-17β-[(tetrahydro-pyran-2-yl)oxy]-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

59IVB8D01O [DBID]
UNII:59IVB8D01O [DBID]
C15422 [DBID]
NSC81408 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 489.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 242.3±15.1 °C
Index of Refraction: 1.531
Molar Refractivity: 111.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2371.77
ACD/KOC (pH 5.5): 9067.21
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2371.77
ACD/KOC (pH 7.4): 9067.21
Polar Surface Area: 36 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 358.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1284
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0051 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-008  atm-m3/mole
   Group Method:   7.22E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4932
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8764  (months      )
   Biowin4 (Primary Survey Model) :   2.9385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1415
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.0473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4813 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9557
      Log Koc:  3.980 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.310 (BCF = 2044)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.603E+004  hours   (2335 days)
    Half-Life from Model Lake : 6.114E+005  hours   (2.547E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0407          3.64         1000       
   Water     6.59            1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement